#ifndef pmeDirectStructs #define pmeDirectStructs struct pmeDirectControlData { int LRvdw; // Flag to activate long-ranged van-der Waals correction double Ecut; // The electrostatic non-bonded cutoff double Vcut; // The van-der Waals non-bonded cutoff double Mcut; // The maximum of Ecut and Vcut double MaxDens; // The maximum expected density of atoms (determines the // storage size in direct space decomposition cells) double invMcut; // The inverse of Mcut double invEcut; // The inverse of Ecut double ewcoeff; // The Ewald coefficient, 0.5/sigma double sigma; // The Gaussian width for spreading charges in preparation // for Ewald calculations double Dtol; // The direct sum tolerance, the point at which the // difference in the interactions of Gaussian and point // charges is so small as to be deemed negligible double lkpspc; // The spacing of the direct-space lookup table }; typedef struct pmeDirectControlData dircon; #endif